N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide

C28H24N2O9S2 — CID 171432418

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C28H24N2O9S2/c31-40(32,29-15-19-1-11-25-27(13-19)37-17-35-25)23-7-3-21(4-8-23)39-22-5-9-24(10-6-22)41(33,34)30-16-20-2-12-26-28(14-20)38-18-36-26/h1-14,29-30H,15-18H2
InChIKeyQMYIYASTJJTJCF-UHFFFAOYSA-N
MW596.64 g/mol
LogP3.89
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide (PubChem CID 171432418) has the molecular formula C28H24N2O9S2 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
PubChem CID171432418
Molecular FormulaC28H24N2O9S2
Molecular Weight596.64 g/mol
Exact Mass596.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C28H24N2O9S2/c31-40(32,29-15-19-1-11-25-27(13-19)37-17-35-25)23-7-3-21(4-8-23)39-22-5-9-24(10-6-22)41(33,34)30-16-20-2-12-26-28(14-20)38-18-36-26/h1-14,29-30H,15-18H2
InChIKeyQMYIYASTJJTJCF-UHFFFAOYSA-N
XLogP3.89
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide (CID 171432418) is N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Oc2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide?
The InChIKey is QMYIYASTJJTJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O9S2/c31-40(32,29-15-19-1-11-25-27(13-19)37-17-35-25)23-7-3-21(4-8-23)39-22-5-9-24(10-6-22)41(33,34)30-16-20-2-12-26-28(14-20)38-18-36-26/h1-14,29-30H,15-18H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide has a molecular weight of 596.64 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 171432418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).